Chemical state analysis of a sample surface through fitting bell-shaped curves to x-ray photoelectron spectroscopic polymer data is reviewed using nylon to introduce and discuss aspects of data analysis. Different strategies for modeling chemistry in nylon spectra are presented and in so doing, a case is made to include in published science the design logic and implementation in terms of line shapes and optimization parameter constraints between components in a peak model. Imperfections in line shape relative to the true shape for photoemission lines, when compensated for using constraints to optimization parameters, are shown to provide chemical state information about a sample that justify, for peak models constructed with these limitations, metrics for goodness-of-fit different from those expected for pulse-counted data.
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Practical guide to understanding goodness-of-fit metrics used in chemical state modeling of x-ray photoelectron spectroscopy data by synthetic line shapes using nylon as an example
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January 2023
Research Article|
December 12 2022
Practical guide to understanding goodness-of-fit metrics used in chemical state modeling of x-ray photoelectron spectroscopy data by synthetic line shapes using nylon as an example
Neal Fairley;
Neal Fairley
(Investigation, Methodology, Writing – review & editing)
1
Casa Software Ltd
, Bay House, 5 Grosvenor Terrace, Teignmouth, Devon TQ14 8NE, United Kingdom
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Pascal Bargiela;
Pascal Bargiela
(Formal analysis, Investigation, Writing – original draft)
2
The Institute for Research on Catalysis and the Environment of Lyon (IRCELYON)
, 2 Avenue Albert Einstein, 69626 Villeurbanne, France
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Adam Roberts
;
Adam Roberts
(Formal analysis, Investigation, Writing – original draft)
3
Kratos Analytical Ltd
, Wharfside, Trafford Wharf Road, Manchester, M17 1GP, United Kingdom
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Vincent Fernandez;
Vincent Fernandez
(Formal analysis, Funding acquisition, Investigation, Writing – original draft)
4
Université de Nantes, CNRS, Institut des Matériaux Jean Rouxel, IMN
, F-44000 Nantes, France
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Jonas Baltrusaitis
Jonas Baltrusaitis
a)
(Data curation, Funding acquisition, Validation, Writing – original draft, Writing – review & editing)
5
Department of Chemical and Biomolecular Engineering, Lehigh University
, 111 Research Drive, Bethlehem, Pennsylvania 18015
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a)
Electronic mail: job314@lehigh.edu
Note: This paper is part of the Special Topic Collection: Reproducibility Challenges and Solutions II with a Focus on Surface and Interface Analysis.
J. Vac. Sci. Technol. A 41, 013203 (2023)
Article history
Received:
September 02 2022
Accepted:
November 21 2022
Citation
Neal Fairley, Pascal Bargiela, Adam Roberts, Vincent Fernandez, Jonas Baltrusaitis; Practical guide to understanding goodness-of-fit metrics used in chemical state modeling of x-ray photoelectron spectroscopy data by synthetic line shapes using nylon as an example. J. Vac. Sci. Technol. A 1 January 2023; 41 (1): 013203. https://doi.org/10.1116/6.0002196
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